1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone

C10H9BrN4OS — CID 82971679

IUPAC1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1Sc1nnnn1C
InChIInChI=1S/C10H9BrN4OS/c1-6(16)8-4-3-7(11)5-9(8)17-10-12-13-14-15(10)2/h3-5H,1-2H3
InChIKeyFVRAQDAUZFKHRC-UHFFFAOYSA-N
MW313.18 g/mol
LogP2.33
Rot. Bonds3

About 1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone

1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone (PubChem CID 82971679) has the molecular formula C10H9BrN4OS and a molecular weight of 313.18 g/mol. Its IUPAC name is 1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone
PubChem CID82971679
Molecular FormulaC10H9BrN4OS
Molecular Weight313.18 g/mol
Exact Mass311.97
IUPAC Name1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1Sc1nnnn1C
InChIInChI=1S/C10H9BrN4OS/c1-6(16)8-4-3-7(11)5-9(8)17-10-12-13-14-15(10)2/h3-5H,1-2H3
InChIKeyFVRAQDAUZFKHRC-UHFFFAOYSA-N
XLogP2.33
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-Bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 791187
1-[5-Fluoro-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 28414831
1-[2-Fluoro-6-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 28414834
1-[3-Fluoro-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 108245002
1-(4-bromophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 790811
1-(4-Bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
CID 4219643
1-(4-Bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one
CID 4814934
1-(4-Bromophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 42889476
1-(4-Bromophenyl)-2-(1-methyltetrazol-5-yl)sulfinylethanone
CID 170551700
1-(2-Bromophenyl)-2-((1-methyl-1h-tetrazol-5-yl)thio)ethan-1-one
CID 2347201
1-(4-Bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 4814904
(2S)-1-(4-bromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one
CID 7365418

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone (CID 82971679) is 1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone is CC(=O)c1ccc(Br)cc1Sc1nnnn1C.
What is the InChIKey of 1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone?
The InChIKey is FVRAQDAUZFKHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4OS/c1-6(16)8-4-3-7(11)5-9(8)17-10-12-13-14-15(10)2/h3-5H,1-2H3.
What are the key properties of 1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone?
1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone has a molecular weight of 313.18 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone is sourced from PubChem (CID 82971679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).